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US11919855, Name NUCC-0202677

E3L033050
Internal ID: BDB033050
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB033050/BDB033050.sdf
Basic Properties
Compound ID
E3L033050
Internal ID
BDB033050
Molecular formula
C24H20Cl2N2O2
Molecular weight
439.342000
Exact mass
438.090183
XLogP
5.1913
TPSA
49.4100
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
HYDJQGNCIAYGEB-UHFFFAOYSA-N
SMILES
O=C(NC1CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1)c1cccc(-c2ccccc2)c1
Aliases
BDBM656392 (preferred) US11919855, Name NUCC-0202677 (source_name) BDBM656392 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM656392 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656392 Open - 10.7270/Q2S46X7Q
PubChem CID166031147 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1)c1cccc(-c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033050/BDB033050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033050/BDB033050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033050/BDB033050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033050/BDB033050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033050/BDB033050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM656392 IC50 >50000 nM Low DOI: 10.7270/Q2S46X7Q 1